Have integration tests use supercells

More stuff for #98.

Sparse-gnr totally broke and produced logs of negative modes that
couldn't be relaxed along, so I tried letting it relax its lattice
parameter.  Apparently this test was barely hanging on a thread all
along, and the structure wants to relax into something smaller.

Author: ExpHP

tests/resources/defaults.yaml

@@ -1,3 +1,9 @@
+# This is a set of default parameters shared by rsp2's unit tests
+# to make them easier to update.
+#
+# IMPORTANT:
+# The settings in here ARE NOT necessarily the default settings used by rsp2.
+
 # potential: (no default)
 
 scale-ranges:
@@ -35,10 +41,12 @@ ev-chase:
 threading: "lammps"
 
 phonons:
-  supercell: {target: [0, 0, 0]}
+  supercell: {target: [35, 35, 35]}
   symmetry-tolerance: 1e-2
   displacement-distance: 1e-4
   disp-finder:
     rsp2: {}
 
 layer-gamma-threshold: 0.2
+
+animate: {}

tests/resources/simple-out/raman.json

@@ -1 +1 @@
-{"frequency":[0.00007573708821266394,0.00027612600568365224,0.0002770808164830437,19.726084222003376,19.72608422200816,84.07792977084624,963.3600027716088,967.560958064369,1667.0423926213853,1667.0423926213869,1667.6776661642089,1667.6776661642095],"average-3d":[2.4884228341199633e-27,2.183731631072382e-29,3.0420778146623917e-29,5.730922008036134e-9,5.730922008036712e-9,1.589553938870035e-11,3.1110716660321783e-31,1.8458920198597043e-8,0.000115354086251738,0.0001153540862517381,9.371432165491579e-29,1.2666873176575871e-30],"backscatter":[5.598539932563021e-27,4.8434490529637414e-29,6.631757450873002e-29,1.2894364335985348e-8,1.2894364335986645e-8,2.7570040769847078e-11,5.39840401328669e-31,3.20161002403255e-8,0.0002595424634446027,0.00025954246344460293,1.8858951266358815e-28,2.6732521522183083e-30]}
+{"frequency":[-0.000033616796776970064,0.00044366861095801127,0.000444724812062967,19.71801444586797,19.7180144458915,84.1209627770934,963.3618866402196,967.5628372822749,1666.9925961079614,1666.9925961079623,1667.627888125847,1667.6278881258481],"raman-tensor":[[[5.181402182308226e-16,-2.64131978008203e-16,1.14590521397053e-17],[-2.64131978008203e-16,-5.097918615026842e-16,0.0],[1.14590521397053e-17,0.0,3.144186300207963e-18]],[[5.828670879282072e-16,1.334652874329656e-16,5.916525136571288e-19],[1.334652874329656e-16,-5.551115123125783e-16,2.2768245622195593e-18],[5.916525136571288e-19,2.2768245622195593e-18,0.0]],[[-1.5005358067199381e-16,2.7755575615628914e-17,-8.131516293641283e-20],[2.7755575615628914e-17,5.204170427930421e-18,-1.7957098481791167e-19],[-8.131516293641283e-20,-1.7957098481791167e-19,-7.45931094670027e-17]],[[-0.0007090574272032024,-0.00007751281305834077,-3.129474297660981e-7],[-0.00007751281305834077,0.0007090574272028416,-2.8627228279355958e-6],[-3.129474297660981e-7,-2.8627228279355958e-6,-2.7755575615628914e-17]],[[-0.00007751281305854243,0.0007090574272030775,2.8627228279358465e-6],[0.0007090574272030775,0.00007751281305831692,-3.129474297661032e-7],[2.8627228279358465e-6,-3.129474297661032e-7,-1.2836953722228372e-16]],[[-0.00006808901077703624,3.7490880056407877e-17,8.568346356875034e-18],[3.7490880056407877e-17,-0.00006808901077690673,-6.938893903907228e-18],[8.568346356875034e-18,-6.938893903907228e-18,-0.000052498361984776786]],[[3.306036000516599e-14,1.3793767312612687e-16,7.467899998083349e-18],[1.3793767312612687e-16,3.1106194009478116e-14,1.3877787807814457e-17],[7.467899998083349e-18,1.3877787807814457e-17,2.4736506246125778e-14]],[[0.00787115348564242,7.370314182237125e-18,5.058815751658367e-18],[7.370314182237125e-18,0.007871153485642705,-5.551115123125783e-17],[5.058815751658367e-18,-5.551115123125783e-17,0.006068859867571472]],[[0.9302346899761611,4.86022376358099e-14,3.029903264220858e-16],[4.86022376358099e-14,-0.9302346899761561,0.0037556959142743362],[3.029903264220858e-16,0.0037556959142743362,1.4710455076283324e-15]],[[-1.0800843167711901e-13,0.9302346899761595,0.0037556959142743263],[0.9302346899761595,2.5256654899114252e-14,-1.627061120342005e-16],[0.0037556959142743263,-1.627061120342005e-16,-2.3120842466343123e-14]],[[1.21541665620839e-13,6.752801137913019e-14,1.5881300741528278e-16],[6.752801137913019e-14,1.2546630401288894e-12,-1.5994475709157907e-14],[1.5881300741528278e-16,-1.5994475709157907e-14,3.848310559106949e-13]],[[-1.113466722388069e-13,1.6479179132389277e-13,1.793050842351096e-14],[1.6479179132389277e-13,2.3189213055363056e-14,-1.575957302229367e-16],[1.793050842351096e-14,-1.575957302229367e-16,-2.468105578941483e-14]]],"average-3d":[-0.0,1.7117878080735422e-28,7.40735576732996e-30,5.7339440740549985e-9,5.733944074049195e-9,1.5887577432367972e-11,3.082395374505778e-31,1.845888433260731e-8,0.00011535753210865182,0.00011535753210865198,1.1637810918057273e-28,4.564081107619941e-30],"backscatter":[-0.0,3.8514602019911746e-28,1.3538655683567603e-29,1.290116387369323e-8,1.2901163873680178e-8,2.755623114342778e-11,5.347473238266516e-31,3.201603803250889e-8,0.00025955021649628167,0.000259550216496282,2.395725984147725e-28,1.0081459190490465e-29]}

tests/resources/sparse-gnr-out/gamma-dynmat.npz

@@ -1,11 +1,14 @@
 # NOTE: apply this after defaults.yaml
 
 potential:
-  rebo: {}
+  rebo-new:
+    params: lammps
 
 scale-ranges:
   scalables: []
 
+parameters: [a, ~, ~]
+
 phonons:
   eigensolver:
     sparse: {}